2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide

C25H20ClFN4O2S2 — CID 123811370

About 2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide

2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide (PubChem CID 123811370) has the molecular formula C25H20ClFN4O2S2 and a molecular weight of 527.05 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide
• PubChem CID: 123811370
• Molecular Formula: C25H20ClFN4O2S2
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.07
• IUPAC Name: 2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide
• SMILES: NC(=O)C(Sc1ccccc1Cl)C(=O)CC(c1ccsc1)c1cccc(Nc2ccc(F)nc2)n1
• InChI: InChI=1S/C25H20ClFN4O2S2/c26-18-4-1-2-6-21(18)35-24(25(28)33)20(32)12-17(15-10-11-34-14-15)19-5-3-7-23(31-19)30-16-8-9-22(27)29-13-16/h1-11,13-14,17,24H,12H2,(H2,28,33)(H,30,31)
• InChIKey: PAASNNWIPSSKEM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide?

The IUPAC name of 2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide (CID 123811370) is 2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide.

What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide?

The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide is NC(=O)C(Sc1ccccc1Cl)C(=O)CC(c1ccsc1)c1cccc(Nc2ccc(F)nc2)n1.

What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide?

The InChIKey is PAASNNWIPSSKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O2S2/c26-18-4-1-2-6-21(18)35-24(25(28)33)20(32)12-17(15-10-11-34-14-15)19-5-3-7-23(31-19)30-16-8-9-22(27)29-13-16/h1-11,13-14,17,24H,12H2,(H2,28,33)(H,30,31).

What are the key properties of 2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide?

2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide has a molecular weight of 527.05 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)sulfanyl-5-[6-[(6-fluoro-3-pyridinyl)amino]-2-pyridinyl]-3-oxo-5-thiophen-3-ylpentanamide is sourced from PubChem (CID 123811370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).